methyl (2S)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate

C12H13N3O3S — CID 7658222

IUPACmethyl (2S)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
SMILESCC[C@H](Sc1nnc(-c2ccncc2)o1)C(=O)OC
InChIInChI=1S/C12H13N3O3S/c1-3-9(11(16)17-2)19-12-15-14-10(18-12)8-4-6-13-7-5-8/h4-7,9H,3H2,1-2H3/t9-/m0/s1
InChIKeyRZSIZZBXCUGNIR-VIFPVBQESA-N
MW279.32 g/mol
LogP2.18
Rot. Bonds5

About methyl (2S)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate

methyl (2S)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate (PubChem CID 7658222) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is methyl (2S)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
PubChem CID7658222
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Namemethyl (2S)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
SMILESCC[C@H](Sc1nnc(-c2ccncc2)o1)C(=O)OC
InChIInChI=1S/C12H13N3O3S/c1-3-9(11(16)17-2)19-12-15-14-10(18-12)8-4-6-13-7-5-8/h4-7,9H,3H2,1-2H3/t9-/m0/s1
InChIKeyRZSIZZBXCUGNIR-VIFPVBQESA-N
XLogP2.18
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 1170468
N-(2-methylbutan-2-yl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 78841268
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one
CID 56568325
N-(3,5-dimethoxyphenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 16541787
(2R)-N-[(4-methylphenyl)methyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 92509982
N-(2-methoxyethyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7658202
(2S)-N-[(4-fluorophenyl)methyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 92736148
N-cyclohexyl-3-methyl-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanamide
CID 78844460
(2R)-N-(5-chloro-2,4-dimethoxyphenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 92736143
1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-1-one
CID 56528927
(2S)-1-[4-(difluoromethoxy)phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 27307262
methyl (2R,3R)-3-methyl-2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]pentanoate
CID 8581980

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate?
The IUPAC name of methyl (2S)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate (CID 7658222) is methyl (2S)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl (2S)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate?
The canonical SMILES for methyl (2S)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate is CC[C@H](Sc1nnc(-c2ccncc2)o1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate?
The InChIKey is RZSIZZBXCUGNIR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-3-9(11(16)17-2)19-12-15-14-10(18-12)8-4-6-13-7-5-8/h4-7,9H,3H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate?
methyl (2S)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate has a molecular weight of 279.32 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate is sourced from PubChem (CID 7658222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).